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Compound Detail

CHEMBL3297995

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COC1=C(OC)/C(=C/Cn2cc(-c3ccccc3)nn2)OC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3297995
Phase Preclinical
Structure Type MOL
InChI Key VASIXVIBUZAQBT-JYRVWZFOSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

313.3
MW (Da)
1.89
ALogP
7
HBA
0
HBD
75.5
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15N3O4
MW 313.31
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.39

Literature References

PubMed DOI Target Context # Activities
24880230 10.1016/j.ejmech.2014.05.042 MCF7 1
24880230 10.1016/j.ejmech.2014.05.042 MDA-MB-231 1
24880230 10.1016/j.ejmech.2014.05.042 PC-3 1
24880230 10.1016/j.ejmech.2014.05.042 HCT-116 1
24880230 10.1016/j.ejmech.2014.05.042 U-937 1
24880230 10.1016/j.ejmech.2014.05.042 HEK293 1

Data from ChEMBL 36 via Core Engine